2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxyoct-1

Introduction

CAS No. :	38562-01-5	MDL No. :	MFCD00077863
Formula :	C24H45NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYGXEHDCSOYNKY-RZHHZEQLSA-N
M.W :	475.62	Pubchem ID :	5282415
Synonyms :	Prostaglandin F2α THAM;Prostaglandin F2α tromethamine salt;Prostamate;U 14585;PGF2α;Dinoprost;Prostaglandin F2α (tromethamine salt);Dinoprost Trometamol;Prostin F2 alpha;Zinoprost;PGF2-alpha tham;Dinolytic;Dinoprost tromethamine;PGF2α THAM	Chemical Name :	2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)cyclopentyl)hept-5-enoate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	15
Num. H-bond acceptors :	9.0
Num. H-bond donors :	8.0
Molar Refractivity :	128.02
TPSA :	184.7 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 :	No
Log Kp (skin permeation) :	-10.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	-2.44
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	260.0 mg/ml ; 0.547 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	60.2 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	7.43 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P301+P312+P330-P308+P313	UN#:	2811
Hazard Statements:	H302-H360	Packing Group:	Ⅲ
GHS Pictogram:

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