(1R,2S)-rel-Cyclohex-4-ene-1,2-dicarboxylic acid

Introduction

CAS No. :	2305-26-2	MDL No. :	MFCD00070482
Formula :	C8H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILUAAIDVFMVTAU-OLQVQODUSA-N
M.W :	170.16	Pubchem ID :	504243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.53
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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	15.5 mg/ml ; 0.0912 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.53 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.64
Solubility :	743.0 mg/ml ; 4.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

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

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