10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide

Introduction

CAS No. :	29331-92-8	MDL No. :
Formula :	C15H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMPDWHIDQYTSHX-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	114709
Synonyms :	BIA 2-005;GP 47779;TRI-477;LIC-477D;LIC-477;​10,11-hydroxy-10,11 Dihydrocarbamezer;10,11-dihydro-10-hydroxy CBZ;10,11-dihydro-10-hydroxy Carbamazepine	Chemical Name :	10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.1
TPSA :	66.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.472 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.895 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0654 mg/ml ; 0.000257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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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