(1R,3S)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid

Introduction

CAS No. :	124-83-4	MDL No. :	MFCD00001375
Formula :	C10H16O4	Boiling Point :	-
Linear Structure Formula :	(C5H5)(C(O)OH)2(CH3)3	InChI Key :	LSPHULWDVZXLIL-LDWIPMOCSA-N
M.W :	200.23	Pubchem ID :	101807
Synonyms :		Chemical Name :	(1R,3S)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.09
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.27 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.636 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	23.6 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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