3-((Bis(diisopropylamino)phosphino)oxy)propanenitrile

Introduction

CAS No. :	102691-36-1	MDL No. :	MFCD00012213
Formula :	C15H32N3OP	Boiling Point :	-
Linear Structure Formula :	((C3H7)2N)2P(OCH2CH2CN)	InChI Key :	RKVHNYJPIXOHRW-UHFFFAOYSA-N
M.W :	301.41	Pubchem ID :	128153
Synonyms :		Chemical Name :	3-((Bis(diisopropylamino)phosphino)oxy)propanenitrile

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.82
TPSA :	53.09 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 :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.185 mg/ml ; 0.000613 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0228 mg/ml ; 0.0000756 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.793 mg/ml ; 0.00263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338-P342+P311	UN#:	1993
Hazard Statements:	H225-H315-H317-H319-H334	Packing Group:	Ⅱ
GHS Pictogram:

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