(2-Bromophenyl)diphenylphosphine

Introduction

CAS No. :	62336-24-7	MDL No. :	MFCD00045014
Formula :	C18H14BrP	Boiling Point :	-
Linear Structure Formula :	BrC6H4P(C6H5)2	InChI Key :	XIONUQPOXCUMMB-UHFFFAOYSA-N
M.W :	341.18	Pubchem ID :	112836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.85
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	5.78
Log Po/w (SILICOS-IT) :	6.14
Consensus Log Po/w :	4.99

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.00059 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00157 mg/ml ; 0.00000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000149 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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

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