3,3-Diphenyl-1-propanol

Introduction

CAS No. :	20017-67-8	MDL No. :	MFCD00002930
Formula :	C15H16O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IDCXQMVSIIJUEH-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	29908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.67
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0623 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0824 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00133 mg/ml ; 0.00000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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