tert-Butyl (5-bromobenzo[d][1,3]dioxol-4-yl)carbamate

Introduction

CAS No. :	401811-77-6	MDL No. :	MFCD09038120
Formula :	C12H14BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMDLHOQJZIIQMX-UHFFFAOYSA-N
M.W :	316.15	Pubchem ID :	21936012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.45
TPSA :	56.79 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0681 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.045 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0367 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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

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