159531-97-2 2-Methyl-4-phenyl-1H-indene

Introduction

CAS No. :	159531-97-2	MDL No. :	MFCD06797435
Formula :	C16H14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASGNRCDZSRNHOP-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	11074559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.63
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0107 mg/ml ; 0.0000518 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.96
Solubility :	0.0225 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000267 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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