2-Phenylpropane-1,3-diol

Introduction

CAS No. :	1570-95-2	MDL No. :	MFCD00236056
Formula :	C9H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPBDZXFJDMJLIB-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	254178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.35
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.44 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	14.1 mg/ml ; 0.0925 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.24 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H318	Packing Group:	N/A
GHS Pictogram:

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