5-Isopropyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	90607-16-2	MDL No. :	MFCD13174829
Formula :	C8H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUVJYWIINMYEAQ-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	45082075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.33
TPSA :	53.09 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.26 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.53 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.5 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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