N-Boc-Imino-(triphenyl)phosphorane

Introduction

CAS No. :	68014-21-1	MDL No. :	MFCD00798174
Formula :	C23H24NO2P	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)3PNCO2C(CH3)3	InChI Key :	KNXPVXCUELYHDM-UHFFFAOYSA-N
M.W :	377.42	Pubchem ID :	2756802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.38
TPSA :	48.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.07
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	4.88
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000299 mg/ml ; 0.000000792 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.87
Solubility :	0.0000512 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.43
Solubility :	0.00000139 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.33

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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