3-Chloro-2,2-dimethylpropanoic acid

Introduction

CAS No. :	13511-38-1	MDL No. :	MFCD00004195
Formula :	C5H9ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBJGQSNSAWZZHL-UHFFFAOYSA-N
M.W :	136.58	Pubchem ID :	83542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.46
TPSA :	37.3 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.21 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.19 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	11.7 mg/ml ; 0.0857 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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