1-Chloro-4-methylisoquinoline

Introduction

CAS No. :	24188-78-1	MDL No. :	MFCD18448753
Formula :	C10H8ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQGCJKJYRGWVHE-UHFFFAOYSA-N
M.W :	177.63	Pubchem ID :	22250229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.72
TPSA :	12.89 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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0339 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0738 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00354 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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