5-Cyclohexyl-3-methyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	2091170-08-8	MDL No. :	N/A
Formula :	C12H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KXRNRXRGBWTFPV-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	131591772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.6
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.125 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0247 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.32 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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