899809-61-1|(R)-4-Hydroxy-N,N-diphenylpent-2-ynamide

Introduction

CAS No. :	899809-61-1	MDL No. :	MFCD28972389
Formula :	C17H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGFCFRBHEOHPJI-CQSZACIVSA-N
M.W :	265.31	Pubchem ID :	57892468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.64
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0654 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0849 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.019 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.53

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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