1,5-Dichloropentan-3-one

Introduction

CAS No. :	3592-25-4	MDL No. :	MFCD06659623
Formula :	C5H8Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYJQMHVYFFZQGY-UHFFFAOYSA-N
M.W :	155.02	Pubchem ID :	561190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.94
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	10.6 mg/ml ; 0.0681 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	17.5 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.335 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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