4441-12-7 Trimorpholinophosphine oxide

Introduction

CAS No. :	4441-12-7	MDL No. :	MFCD00047406
Formula :	C12H24N3O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXMQHPKQCPCDQO-UHFFFAOYSA-N
M.W :	305.31	Pubchem ID :	78180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.81
TPSA :	64.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	41.5 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	0.2
Solubility :	482.0 mg/ml ; 1.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	110.0 mg/ml ; 0.361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine