4-Nitrophenyl stearate

Introduction

CAS No. :	14617-86-8	MDL No. :	MFCD00047733
Formula :	C24H39NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAIZAZONHOVLEK-UHFFFAOYSA-N
M.W :	405.57	Pubchem ID :	4386004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	19
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.67
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-1.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.9
Log Po/w (XLOGP3) :	9.91
Log Po/w (WLOGP) :	7.76
Log Po/w (MLOGP) :	4.88
Log Po/w (SILICOS-IT) :	5.97
Consensus Log Po/w :	6.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.5
Solubility :	0.0000129 mg/ml ; 0.0000000318 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.35
Solubility :	0.0000000018 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.25
Solubility :	0.0000023 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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