(S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol

Introduction

CAS No. :	99291-25-5	MDL No. :	MFCD00866852
Formula :	C13H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTVWPYVOOKLBCG-ZDUSSCGKSA-N
M.W :	236.31	Pubchem ID :	65859
Synonyms :	(S)-(-)-Dropropizine;DF-526;Levotuss;(–)-(S)-Dropropizine	Chemical Name :	(S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.64
TPSA :	46.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	5.3 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	18.4 mg/ml ; 0.078 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.02 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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