Isoquinolin-3-ylmethanamine hydrochloride

Introduction

CAS No. :	1628557-04-9	MDL No. :	MFCD18802679
Formula :	C10H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZPYZGKIJXRUOZ-UHFFFAOYSA-N
M.W :	194.66	Pubchem ID :	86280289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.38
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.315 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.753 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.036 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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