2,3,4,5-Tetrahydro-1H-benzo[c]azepin-1-one

Introduction

CAS No. :	6729-50-6	MDL No. :	MFCD04114867
Formula :	C10H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WWQPGNZHJFFKRW-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	11240655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	51.01
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.991 mg/ml ; 0.00615 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.48 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0592 mg/ml ; 0.000367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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