1038-95-5 Tri-p-tolylphosphine

Introduction

CAS No. :	1038-95-5	MDL No. :	MFCD00008542
Formula :	C21H21P	Boiling Point :	No data available
Linear Structure Formula :	P(C6H4(CH3))3	InChI Key :	WXAZIUYTQHYBFW-UHFFFAOYSA-N
M.W :	304.37	Pubchem ID :	13956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.05
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	5.85
Log Po/w (SILICOS-IT) :	6.99
Consensus Log Po/w :	5.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000573 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000539 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.000000621 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

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

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