2-Phenyl-1H-pyrrole

Introduction

CAS No. :	3042-22-6	MDL No. :	MFCD00963556
Formula :	C10H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRTLROCMFSDSNF-UHFFFAOYSA-N
M.W :	143.19	Pubchem ID :	72898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.23
TPSA :	15.79 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.182 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.651 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0114 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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