5H-Dibenzo[b,f]azepine

Introduction

CAS No. :	256-96-2	MDL No. :	MFCD00005071
Formula :	C14H11N	Boiling Point :	-
Linear Structure Formula :	HN(CHC6H4)2	InChI Key :	LCGTWRLJTMHIQZ-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	9212
Synonyms :		Chemical Name :	5H-Dibenzo[b,f]azepine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.85
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0145 mg/ml ; 0.000075 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.91
Solubility :	0.0236 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00171 mg/ml ; 0.00000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

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

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