2-Isopropyl-4-nitrophenol

Introduction

CAS No. :	60515-72-2	MDL No. :	MFCD09749960
Formula :	C9H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVSKFUMSIJTGTO-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	528954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.87
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.397 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0743 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.71 mg/ml ; 0.00942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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#:	2811
Hazard Statements:	H301-H315-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

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