5-Methyl-5H-dibenzo[b,d]azepin-6(7H)-one

Introduction

CAS No. :	209984-30-5	MDL No. :	MFCD11977772
Formula :	C15H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLYOZVMUFWIJIQ-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	46856420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.07
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0948 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.494 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00184 mg/ml ; 0.00000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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