10-Methoxy-5H-dibenzo[b,f]azepine-5-carboxamide

Introduction

CAS No. :	28721-09-7	MDL No. :	MFCD08460125
Formula :	C16H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIZOFBKQWNPKDK-UHFFFAOYSA-N
M.W :	266.29	Pubchem ID :	120031
Synonyms :		Chemical Name :	10-Methoxy-5H-dibenzo[b,f]azepine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.94
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.12 mg/ml ; 0.00045 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.146 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0142 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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