(S)-Propane-1,2-diol

Introduction

CAS No. :	4254-15-3	MDL No. :	MFCD00004539
Formula :	C3H8O2	Boiling Point :	-
Linear Structure Formula :	HOCH(CH3)CH2OH	InChI Key :	DNIAPMSPPWPWGF-VKHMYHEASA-N
M.W :	76.09	Pubchem ID :	439846
Synonyms :		Chemical Name :	(S)-Propane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	18.86
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.33
Solubility :	164.0 mg/ml ; 2.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.55
Solubility :	272.0 mg/ml ; 3.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.56
Solubility :	275.0 mg/ml ; 3.61 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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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