(S)-Isopropyl 2-(((S)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

Introduction

CAS No. :	1334513-02-8	MDL No. :	MFCD22665799
Formula :	C18H17F5NO5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	453.30	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-Isopropyl 2-(((S)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.52
TPSA :	83.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	6.98
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	4.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00299 mg/ml ; 0.00000659 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000488 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000945 mg/ml ; 0.000000208 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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