5H-Dibenzo[b,f]azepine-5-carboxamide

Introduction

CAS No. :	298-46-4	MDL No. :
Formula :	C15H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFGPTBGBLSHEPO-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	2554
Synonyms :	CBZ;NSC 169864;Carbamazepine, Tegretol, Epitol	Chemical Name :	5H-Dibenzo[b,f]azepine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.05
TPSA :	46.33 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.125 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.203 mg/ml ; 0.000858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0278 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P270-P264-P314-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H373	Packing Group:	N/A
GHS Pictogram:

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