1-Chloro-2-methylpropyl propionate

Introduction

CAS No. :	58304-65-7	MDL No. :	MFCD09033184
Formula :	C7H13ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IMIXSAYOLYBZBI-UHFFFAOYSA-N
M.W :	164.63	Pubchem ID :	12661010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.84
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.866 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.22 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.38 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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