157014-41-0|Benzyl (4-(2-bromoacetyl)phenyl)carbamate

Introduction

CAS No. :	157014-41-0	MDL No. :	MFCD05663954
Formula :	C16H14BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGOOUOYLZRYRQG-UHFFFAOYSA-N
M.W :	348.19	Pubchem ID :	18981260
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.78
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0249 mg/ml ; 0.0000715 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0168 mg/ml ; 0.0000484 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000206 mg/ml ; 0.000000593 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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