tert-Butyl (5-bromo-2,3-difluorophenyl)carbamate

Introduction

CAS No. :	1150114-27-4	MDL No. :	MFCD12025956
Formula :	C11H12BrF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAJJWHFSXMLRKP-UHFFFAOYSA-N
M.W :	308.12	Pubchem ID :	46739517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.3
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0409 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0422 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00554 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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