1179362-42-5 Isoquinoline-3-carboximidamide hydrochloride

Introduction

CAS No. :	1179362-42-5	MDL No. :	MFCD12755569
Formula :	C10H10ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMCAGIJSBQEATO-UHFFFAOYSA-N
M.W :	207.66	Pubchem ID :	46839657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.97
TPSA :	62.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.219 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.146 mg/ml ; 0.000705 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0773 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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