7-Amino-3,4-dihydroisoquinolin-1(2H)-one

Introduction

CAS No. :	66491-03-0	MDL No. :	MFCD08437645
Formula :	C9H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNUQVKZHEBCTNT-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	13152844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.61
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.45 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	8.52 mg/ml ; 0.0525 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.258 mg/ml ; 0.00159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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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