tert-Butyl (3-(bromomethyl)phenyl)carbamate

Introduction

CAS No. :	118684-32-5	MDL No. :	MFCD11974927
Formula :	C12H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQPYEVSQMSDBFG-UHFFFAOYSA-N
M.W :	286.16	Pubchem ID :	14523558
Synonyms :		Chemical Name :	tert-Butyl (3-(bromomethyl)phenyl)carbamate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.52
TPSA :	38.33 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0511 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0316 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00719 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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