8-Chloro-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	68449-32-1	MDL No. :	MFCD06796577
Formula :	C10H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUPGQWJGLPAGMZ-UHFFFAOYSA-N
M.W :	180.63	Pubchem ID :	11367365
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 :	0.0
Molar Refractivity :	49.31
TPSA :	17.07 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.181 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.396 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0177 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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