(S)-1-(Boc-amino)-2,3-dihydro-1H-indene-4-carbonitrile

Introduction

CAS No. :	1306763-31-4	MDL No. :	MFCD20257779
Formula :	C15H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBHMMDUJKBJVQI-ZDUSSCGKSA-N
M.W :	258.32	Pubchem ID :	67312959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.33
TPSA :	62.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.241 mg/ml ; 0.000933 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0775 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0237 mg/ml ; 0.0000916 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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