Isoindoline-5-carbonitrile hydrochloride

Introduction

CAS No. :	1159823-51-4	MDL No. :	MFCD10700140
Formula :	C9H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DIGADCVKPVECTM-UHFFFAOYSA-N
M.W :	180.63	Pubchem ID :	50999318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.66
TPSA :	35.82 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.14 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	3.32 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.157 mg/ml ; 0.000867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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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