1107608-80-9 (S,S)-2,3-Bis(t-butylmethylphosphino)quinoxaline

Introduction

CAS No. :	1107608-80-9	MDL No. :	MFCD10567042
Formula :	C18H28N2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	334.38	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.02
TPSA :	52.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	6.18
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0452 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0573 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000646 mg/ml ; 0.000000193 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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