Cis-dimethyl cyclohexane-1,2-dicarboxylate

Introduction

CAS No. :	1687-29-2	MDL No. :	MFCD00043768
Formula :	C10H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIACXWOETVLBIA-OCAPTIKFSA-N
M.W :	200.23	Pubchem ID :	642993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.64
TPSA :	52.6 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.41 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	1.2 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	11.4 mg/ml ; 0.057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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