4-Chloro-2-butanone

Introduction

CAS No. :	6322-49-2	MDL No. :	MFCD00037116
Formula :	C4H7ClO	Boiling Point :	-
Linear Structure Formula :	CH3COCH2CH2Cl	InChI Key :	MAGOYBJJLVSJIC-UHFFFAOYSA-N
M.W :	106.55	Pubchem ID :	80608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.34
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	23.1 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	42.7 mg/ml ; 0.401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	2.85 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P403+P235	UN#:	1224
Hazard Statements:	H302-H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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