4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	79560-19-3	MDL No. :	MFCD02093088
Formula :	C16H12Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGMBHJNMQVKDMW-UHFFFAOYSA-N
M.W :	291.17	Pubchem ID :	3746251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.8
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	5.42
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00274 mg/ml ; 0.00000941 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00443 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000362 mg/ml ; 0.000000124 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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

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