5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

Introduction

CAS No. :	253870-02-9	MDL No. :	MFCD06202342
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCIHQDVIAISDPS-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	11073792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.07
TPSA :	70.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.64 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.34 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.36 mg/ml ; 0.0201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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