(S)-1,1,2-Triphenyl-1,2-ethanediol

Introduction

CAS No. :	108998-83-0	MDL No. :	MFCD00075492
Formula :	C20H18O2	Boiling Point :	-
Linear Structure Formula :	C6H5CH(OH)C(C6H5)2OH	InChI Key :	GWVWUZJOQHWMFB-IBGZPJMESA-N
M.W :	290.36	Pubchem ID :	7000031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.4
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0218 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0342 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000124 mg/ml ; 0.000000426 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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