(R)-1-Amino-2,3-dihydro-1H-indene-4-carbonitrile hydrochloride

Introduction

CAS No. :	1306763-29-0	MDL No. :	MFCD16295016
Formula :	C10H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYCLSOKJNLLCHQ-HNCPQSOCSA-N
M.W :	194.66	Pubchem ID :	52938552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.45
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.647 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.789 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.379 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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