tert-Butyl (4-hydroxy-2-nitrophenyl)carbamate

Introduction

CAS No. :	201811-20-3	MDL No. :	MFCD21170216
Formula :	C11H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLGKSSMRZFWQMD-UHFFFAOYSA-N
M.W :	254.24	Pubchem ID :	53883205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.53
TPSA :	104.38 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.493 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0245 mg/ml ; 0.0000964 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.76 mg/ml ; 0.00693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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

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