3-(1-Hydroxyethyl)benzoic acid

Introduction

CAS No. :	283608-37-7	MDL No. :	MFCD09032018
Formula :	C9H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKTWYBWPBDPIQI-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	11564526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.34
TPSA :	57.53 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.43 mg/ml ; 0.00859 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.765 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.95 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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