3-Chloro-1-(3,4-dimethoxyphenyl)propan-1-one

Introduction

CAS No. :	4693-38-3	MDL No. :	MFCD00510412
Formula :	C11H13ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLABCVXPGIHMGU-UHFFFAOYSA-N
M.W :	228.67	Pubchem ID :	244679
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.22
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.784 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.04 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0211 mg/ml ; 0.0000925 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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