3-(4-Chlorophenoxy)-1,2-propanediol

Introduction

CAS No. :	104-29-0	MDL No. :	MFCD00021990
Formula :	C9H11ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXOAEAUPQDYUQM-UHFFFAOYSA-N
M.W :	202.63	Pubchem ID :	7697
Synonyms :		Chemical Name :	3-(4-Chlorophenoxy)-1,2-propanediol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.88
TPSA :	49.69 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.97 mg/ml ; 0.00973 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.15 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.691 mg/ml ; 0.00341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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