4-Nitrophenyl butyrate

Introduction

CAS No. :	2635-84-9	MDL No. :	MFCD00047734
Formula :	C10H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVDUMIQZEUTAGK-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	75834
Synonyms :	para-Nitrophenyl Butyrate;NSC 6867;4-NPB;p-Nitrophenyl Butyrate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.38
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.562 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0687 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.446 mg/ml ; 0.00213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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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