1-(4-Chlorophenyl)hexan-1-one

Introduction

CAS No. :	7295-50-3	MDL No. :	MFCD00090186
Formula :	C12H15ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUFUKDZTHYAFKV-UHFFFAOYSA-N
M.W :	210.70	Pubchem ID :	458187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.87
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0382 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0131 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00223 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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