1-(3,4-Dichlorophenyl)propan-1-one

Introduction

CAS No. :	6582-42-9	MDL No. :	MFCD00000554
Formula :	C9H8Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKGDMSJKLIQBQS-UHFFFAOYSA-N
M.W :	203.07	Pubchem ID :	599598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.46
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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0542 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0518 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00856 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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