4-Nitrophenyl hexanoate

Introduction

CAS No. :	956-75-2	MDL No. :	MFCD00056111
Formula :	C12H15NO4	Boiling Point :	No data available
Linear Structure Formula :	CH3CO2C6H4C4H8NO2	InChI Key :	OLRXUEYZKCCEKK-UHFFFAOYSA-N
M.W :	237.25	Pubchem ID :	567162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.99
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.131 mg/ml ; 0.000552 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.0059 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0786 mg/ml ; 0.000331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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