4-(Hydroxymethyl)-3-nitrobenzoic acid

Introduction

CAS No. :	82379-38-2	MDL No. :	MFCD01076314
Formula :	C8H7NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUOYLJCVVIDGBZ-UHFFFAOYSA-N
M.W :	197.15	Pubchem ID :	1501892
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.35
TPSA :	103.35 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	7.37 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.47 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	20.4 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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