N-(4-(2-Methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine-6-carbonyl)phenyl)-[1,1'-biphenyl]-2-

Introduction

CAS No. :	168626-94-6	MDL No. :	MFCD00945712
Formula :	C32H27ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTYHAFSDANBVMJ-UHFFFAOYSA-N
M.W :	535.04	Pubchem ID :	216322
Synonyms :	YM 087;Conivaptan (hydrochloride);Conivaptan HCl	Chemical Name :	N-(4-(2-Methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine-6-carbonyl)phenyl)-[1,1'-biphenyl]-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	160.51
TPSA :	78.09 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.47
Log Po/w (WLOGP) :	6.74
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	6.04
Consensus Log Po/w :	4.7

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.39
Solubility :	0.0000219 mg/ml ; 0.000000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.91
Solubility :	0.00000666 mg/ml ; 0.0000000124 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.35
Solubility :	0.0000000024 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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