1-(Bromomethyl)isoquinoline

Introduction

CAS No. :	74417-44-0	MDL No. :	MFCD06657041
Formula :	C10H8BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGMSTZBEMVJMCR-UHFFFAOYSA-N
M.W :	222.08	Pubchem ID :	2776246
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 :	54.58
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0755 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.528 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00241 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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