Isobutyl 5-chloro-2,2-dimethylvalerate

Introduction

CAS No. :	109232-37-3	MDL No. :	MFCD03265308
Formula :	C11H21ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPAZLWVDWUAYII-UHFFFAOYSA-N
M.W :	220.74	Pubchem ID :	13913710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.81
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.207 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0305 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0769 mg/ml ; 0.000348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.21

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

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