3-(Hydroxymethyl)benzoic acid

Introduction

CAS No. :	28286-79-5	MDL No. :	MFCD06208242
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOKBFIOAEPCADP-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	185629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.53
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.26 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.01 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	3.97 mg/ml ; 0.0261 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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