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

Introduction

CAS No. :	28721-07-5	MDL No. :	MFCD00865307
Formula :	C15H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTRLABGOLIVAIY-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	34312
Synonyms :	GP 47680	Chemical Name :	10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.36
TPSA :	63.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.33 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.556 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0131 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

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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