7-Bromoisochroman

Introduction

CAS No. :	149910-98-5	MDL No. :	MFCD20040068
Formula :	C9H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CHBQZLRHIRLMBX-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	10560525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.85
TPSA :	9.23 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.206 mg/ml ; 0.000969 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.57 mg/ml ; 0.00738 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0318 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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