tert-Butyl (4-nitrobenzoyl)oxycarbamate

Introduction

CAS No. :	35657-41-1	MDL No. :	MFCD28101705
Formula :	C12H14N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUSVXMMZACDPPH-UHFFFAOYSA-N
M.W :	282.25	Pubchem ID :	303150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.29
TPSA :	110.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.335 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00968 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.09 mg/ml ; 0.00385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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