(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhep

Introduction

CAS No. :	155206-00-1	MDL No. :	MFCD03411999
Formula :	C25H37NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQOKCDNYWBIDND-FTOWTWDKSA-N
M.W :	415.57	Pubchem ID :	5311027
Synonyms :	AGN 192024;17-phenyl trinor Prostaglandin F2α ethyl amide;Bimatoprostum;Latisse;Lumigan;17-phenyl trinor PGF2α ethyl amide;15(S)-Bimatoprost	Chemical Name :	(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	121.36
TPSA :	89.79 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.137 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.018 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.0133 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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