1H-Pyrrole-2-carbaldehyde

Introduction

CAS No. :	1003-29-8	MDL No. :	MFCD00005217
Formula :	C5H5NO	Boiling Point :	-
Linear Structure Formula :	(C4H4N)CHO	InChI Key :	ZSKGQVFRTSEPJT-UHFFFAOYSA-N
M.W :	95.10	Pubchem ID :	13854
Synonyms :		Chemical Name :	1H-Pyrrole-2-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.18
TPSA :	32.86 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	5.82 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	16.1 mg/ml ; 0.17 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	3.24 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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