264916-06-5 tert-Butyl 5-aminoisoindoline-2-carboxylate

Introduction

CAS No. :	264916-06-5	MDL No. :	MFCD08234717
Formula :	C13H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WJFWIRWHYIDBAQ-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	22591361
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 :	1.0
Molar Refractivity :	71.22
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.17 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.25 mg/ml ; 0.00531 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.345 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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