2,4-Diphenyl-1H-pyrrole

Introduction

CAS No. :	3274-56-4	MDL No. :	MFCD00958534
Formula :	C16H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSBPQTRUHOMNPG-UHFFFAOYSA-N
M.W :	219.28	Pubchem ID :	76761
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.66
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0103 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0203 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000493 mg/ml ; 0.000000225 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine