1,1-Diphenylprop-2-yn-1-ol

Introduction

CAS No. :	3923-52-2	MDL No. :	MFCD00041570
Formula :	C15H12O	Boiling Point :	-
Linear Structure Formula :	HOC(CCH)(C6H5)2	InChI Key :	SMCLTAARQYTXLW-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	92976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.72
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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0945 mg/ml ; 0.000454 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.249 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00694 mg/ml ; 0.0000333 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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