4-Nitrophenethyl alcohol

Introduction

CAS No. :	100-27-6	MDL No. :	MFCD00010202
Formula :	C8H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IKMXRUOZUUKSON-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	7494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.2
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.95 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.33 mg/ml ; 0.00793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.65 mg/ml ; 0.00989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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