(Isocyanoimino)triphenylphosphorane

Introduction

CAS No. :	73789-56-7	MDL No. :	MFCD09038528
Formula :	C19H15N2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIDTXBFHPXMXTR-UHFFFAOYSA-N
M.W :	302.31	Pubchem ID :	11266621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.95
TPSA :	22.17 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) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00174 mg/ml ; 0.00000575 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00212 mg/ml ; 0.00000702 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000646 mg/ml ; 0.0000000214 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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