160129-45-3|7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

Introduction

CAS No. :	160129-45-3	MDL No. :	MFCD06738694
Formula :	C10H10ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHESNFIUAHTYGS-UHFFFAOYSA-N
M.W :	195.65	Pubchem ID :	22903483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.58
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.253 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.468 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0168 mg/ml ; 0.0000859 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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