2-Amino-N,N-dipropyl-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxamide

Introduction

CAS No. :	926927-61-9	MDL No. :	MFCD28044318
Formula :	C28H34N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSPOQCXMGPDIHI-UHFFFAOYSA-N
M.W :	458.60	Pubchem ID :	16049404
Synonyms :	VTX-2337;VTX-378	Chemical Name :	2-Amino-N,N-dipropyl-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	145.96
TPSA :	79.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.0085 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00338 mg/ml ; 0.00000737 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.39
Solubility :	0.0000188 mg/ml ; 0.0000000409 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.73

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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