923590-95-8 4-Bromoisoindoline hydrochloride

Introduction

CAS No. :	923590-95-8	MDL No. :	MFCD10700134
Formula :	C8H9BrClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQHLHVFOJBANKY-UHFFFAOYSA-N
M.W :	234.52	Pubchem ID :	44228644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.64
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.156 mg/ml ; 0.000663 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.34 mg/ml ; 0.00572 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0327 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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