3-(Benzyloxy)propane-1,2-diol

Introduction

CAS No. :	4799-67-1	MDL No. :	MFCD00016633
Formula :	C10H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LWCIBYRXSHRIAP-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	98072
Synonyms :		Chemical Name :	3-(Benzyloxy)propane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.24
TPSA :	49.69 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	8.32 mg/ml ; 0.0457 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	11.9 mg/ml ; 0.0651 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.02 mg/ml ; 0.00562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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