Dimethyl trans-1,4-Cyclohexanedicarboxylate

Introduction

CAS No. :	3399-22-2	MDL No. :	MFCD00063917
Formula :	C10H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNGAGQAGYITKCW-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	7198
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.75 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.83 mg/ml ; 0.0142 mol/l
Class :	Very 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 :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H315-H412	Packing Group:	N/A
GHS Pictogram:

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