4-((3-Hydroxypropyl)amino)-3-nitrophenol

Introduction

CAS No. :	92952-81-3	MDL No. :	MFCD07368637
Formula :	C9H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTXBLQLZQLHDIL-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	5463795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.37
TPSA :	98.31 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-1.03
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.222 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-4.68
Solubility :	0.00447 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.67 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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