5891-21-4|5-Chloropentan-2-one

Introduction

CAS No. :	5891-21-4	MDL No. :	MFCD00001008
Formula :	C5H9ClO	Boiling Point :	-
Linear Structure Formula :	H3CC(O)C2H4CH2Cl	InChI Key :	XVRIEWDDMODMGA-UHFFFAOYSA-N
M.W :	120.58	Pubchem ID :	79993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.15
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	14.7 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	20.4 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.21 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P312+P330-P403+P235	UN#:	1224
Hazard Statements:	H302-H225	Packing Group:	Ⅱ
GHS Pictogram:

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