3,3,3-Triphenylpropanoic acid

Introduction

CAS No. :	900-91-4	MDL No. :	MFCD00002713
Formula :	C21H18O2	Boiling Point :	-
Linear Structure Formula :	(C6H5)3CCH2COOH	InChI Key :	XMSJLUKCGWQAHO-UHFFFAOYSA-N
M.W :	302.37	Pubchem ID :	136696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.65
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	4.59
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	4.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00311 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00146 mg/ml ; 0.00000484 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000172 mg/ml ; 0.0000000568 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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