tert-Butyl 4-bromoisoindoline-2-carboxylate

Introduction

CAS No. :	1035235-27-8	MDL No. :	MFCD10700130
Formula :	C13H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFCZVUVSPUKWET-UHFFFAOYSA-N
M.W :	298.18	Pubchem ID :	49853504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.52
TPSA :	29.54 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0821 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.211 mg/ml ; 0.000708 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0281 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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