trans-2-Carbomethoxycyclohexane-1-carboxyic acid

Introduction

CAS No. :	2484-60-8	MDL No. :	MFCD01311243
Formula :	C9H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	186.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.32
TPSA :	63.6 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.29 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.41 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	54.1 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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