5-Phenyl-1H-indole

Introduction

CAS No. :	66616-72-6	MDL No. :	MFCD06801971
Formula :	C14H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPYXADUZSWBHCT-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	11458210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.73
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0183 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0394 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000304 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P273-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	1759
Hazard Statements:	H302-H318-H413	Packing Group:	Ⅲ
GHS Pictogram:

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