Isoquinolin-1-ylmethanamine dihydrochloride

Introduction

CAS No. :	19382-38-8	MDL No. :	MFCD06796244
Formula :	C10H12Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSZXYJPWXMGVFU-UHFFFAOYSA-N
M.W :	231.12	Pubchem ID :	12243098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	63.35
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 :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0978 mg/ml ; 0.000423 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.198 mg/ml ; 0.000858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0427 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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

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