3-Methyl-5-nitrophenol

Introduction

CAS No. :	127818-58-0	MDL No. :	MFCD09038591
Formula :	C7H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDKCEPVMXOUFJD-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	237552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.25
TPSA :	66.05 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.89 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.263 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.08 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	2446
Hazard Statements:	H301-H315-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

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