3-(Chloromethyl)isoquinoline

Introduction

CAS No. :	147937-36-8	MDL No. :	MFCD17170389
Formula :	C10H8ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWMIUVLOQIOJGB-UHFFFAOYSA-N
M.W :	177.63	Pubchem ID :	12874870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.51
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.114 mg/ml ; 0.000641 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.423 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00339 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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