2-(Di-tert-Butylphosphino)biphenyl

Introduction

CAS No. :	224311-51-7	MDL No. :	MFCD01862440
Formula :	C20H27P	Boiling Point :	-
Linear Structure Formula :	C12H9P(C(CH3)3)2	InChI Key :	CNXMDTWQWLGCPE-UHFFFAOYSA-N
M.W :	298.40	Pubchem ID :	2734215
Synonyms :		Chemical Name :	2-(Di-tert-Butylphosphino)biphenyl

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.08
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	6.06
Log Po/w (MLOGP) :	5.86
Log Po/w (SILICOS-IT) :	6.47
Consensus Log Po/w :	5.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00263 mg/ml ; 0.0000088 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00227 mg/ml ; 0.00000761 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.000011 mg/ml ; 0.0000000367 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H413	Packing Group:	N/A
GHS Pictogram:

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