3-Chloroisoquinolin-5-amine

Introduction

CAS No. :	58142-49-7	MDL No. :	MFCD09999240
Formula :	C9H7ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZITUQCQEDBPHMJ-UHFFFAOYSA-N
M.W :	178.62	Pubchem ID :	16749040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.16
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.154 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.259 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0198 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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