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[ CAS No. 1219168-18-9 ] {[proInfo.proName]}

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Chemical Structure| 1219168-18-9
Chemical Structure| 1219168-18-9
Structure of 1219168-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1219168-18-9 ]

CAS No. :1219168-18-9 MDL No. :MFCD11112197
Formula : C24H27Cl2N5O Boiling Point : -
Linear Structure Formula :- InChI Key :RJDVIJJQKMGPMV-UHFFFAOYSA-N
M.W : 472.41 Pubchem ID :49761481
Synonyms :
Compound C dihydrochloride;BML-275 dihydrochloride;CpdC;Compound C;BML-275;Dorsomorphin (hydrochloride);Dorsomorphin dihydrochloride

Calculated chemistry of [ 1219168-18-9 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 135.61
TPSA : 55.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.96
Log Po/w (WLOGP) : 5.55
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.98
Solubility : 0.000491 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble
Log S (Ali) : -5.86
Solubility : 0.000645 mg/ml ; 0.00000137 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.57
Solubility : 0.0000127 mg/ml ; 0.0000000269 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.21

Safety of [ 1219168-18-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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