2'-(Di-tert-butylphosphino)-N,N-dimethyl-[1,1'-biphenyl]-2-amine

Introduction

CAS No. :	224311-49-3	MDL No. :	MFCD03426986
Formula :	C22H32NP	Boiling Point :	No data available
Linear Structure Formula :	((CH3)3C)2P(C6H4C6H4N(CH3)2)	InChI Key :	PHLPNEHPCYZBNZ-UHFFFAOYSA-N
M.W :	341.47	Pubchem ID :	2734936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.29
TPSA :	16.83 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.92
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	5.5
Log Po/w (SILICOS-IT) :	6.18
Consensus Log Po/w :	5.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00179 mg/ml ; 0.00000526 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00167 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000103 mg/ml ; 0.0000000301 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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