3-(Benzylamino)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Introduction

CAS No. :	1207722-76-6	MDL No. :	MFCD31718008
Formula :	C17H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZZOITZQCLTXKN-UHFFFAOYSA-N
M.W :	266.34	Pubchem ID :	67751467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.44
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.109 mg/ml ; 0.000409 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.196 mg/ml ; 0.000735 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000172 mg/ml ; 0.000000644 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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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