5H-Dibenzo[b,f]azepin-10(11H)-one

Introduction

CAS No. :	21737-58-6	MDL No. :	MFCD00101078
Formula :	C14H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSZGCLXGCOECAY-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	11160106
Synonyms :		Chemical Name :	5H-Dibenzo[b,f]azepin-10(11H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.16
TPSA :	29.1 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 :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0624 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.138 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00081 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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