(3-Bromophenyl)methanol

Introduction

CAS No. :	15852-73-0	MDL No. :	MFCD00004629
Formula :	C7H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FSWNRRSWFBXQCL-UHFFFAOYSA-N
M.W :	187.03	Pubchem ID :	85141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.27
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	-3.52
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.79
Solubility :	1150.0 mg/ml ; 6.18 mol/l
Class :	Highly soluble
Log S (Ali) :	3.68
Solubility :	888000.0 mg/ml ; 4750.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.156 mg/ml ; 0.000832 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

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

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