Chloromethyl isobutyrate

Introduction

CAS No. :	61644-18-6	MDL No. :	MFCD16038293
Formula :	C5H9ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILUWVORABZTBIU-UHFFFAOYSA-N
M.W :	136.58	Pubchem ID :	9989325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.23
TPSA :	26.3 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.03 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.29 mg/ml ; 0.00948 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.67 mg/ml ; 0.0415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P270-P241-P242-P243-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P501	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅲ
GHS Pictogram:

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