tert-Butyl (2-bromo-5-methoxyphenyl)carbamate

Introduction

CAS No. :	169303-80-4	MDL No. :	MFCD11975638
Formula :	C12H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFXDARRAQAAGAX-UHFFFAOYSA-N
M.W :	302.16	Pubchem ID :	15761437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.88
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.071 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0459 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0146 mg/ml ; 0.0000482 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

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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