36507-30-9 1aH-Dibenzo[b,f]oxireno[2,3-d]azepine-6(10bH)-carboxamide

Introduction

CAS No. :	36507-30-9	MDL No. :	MFCD00467137
Formula :	C15H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRWWEEVEIOGMMT-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	2555
Synonyms :		Chemical Name :	1aH-Dibenzo[b,f]oxireno[2,3-d]azepine-6(10bH)-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 :	1.0
Molar Refractivity :	73.91
TPSA :	58.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.573 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.72 mg/ml ; 0.0068 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0541 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

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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