4-(Hydroxymethyl)-2-nitrophenol

Introduction

CAS No. :	41833-13-0	MDL No. :	MFCD00024249
Formula :	C7H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMLGJYRKLCMJPI-UHFFFAOYSA-N
M.W :	169.14	Pubchem ID :	142550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.41
TPSA :	86.28 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	-0.95
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.49 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-2.53
Solubility :	0.505 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	15.9 mg/ml ; 0.094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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