1-Vinylazepan-2-one

Introduction

CAS No. :	2235-00-9	MDL No. :	MFCD00080693
Formula :	C8H13NO	Boiling Point :	-
Linear Structure Formula :	N(CHCH2)C(O)C5H10	InChI Key :	JWYVGKFDLWWQJX-UHFFFAOYSA-N
M.W :	139.19	Pubchem ID :	75227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.99
TPSA :	20.31 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	6.7 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	11.1 mg/ml ; 0.0797 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	8.99 mg/ml ; 0.0646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H317-H332	Packing Group:	N/A
GHS Pictogram:

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