(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)ami

Introduction

CAS No. :	379270-38-9	MDL No. :	MFCD28167823
Formula :	C25H33N6O9P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	592.54	Pubchem ID :	-
Synonyms :	GS-7340 fumarate;TAF fumarate	Chemical Name :	(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate fumarate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.36
Num. rotatable bonds :	14
Num. H-bond acceptors :	13.0
Num. H-bond donors :	4.0
Molar Refractivity :	148.51
TPSA :	227.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.57

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0955 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-5.87
Solubility :	0.000794 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00482 mg/ml ; 0.00000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.92

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

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