tert-Butyl 4-(bromomethyl)benzylcarbamate

Introduction

CAS No. :	187283-17-6	MDL No. :	MFCD11974929
Formula :	C13H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYGBIHFTZHBDEQ-UHFFFAOYSA-N
M.W :	300.19	Pubchem ID :	23447255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.79
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.108 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.107 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00301 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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