(4R,5S,6S)-6-((R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-

Introduction

CAS No. :	364622-82-2	MDL No. :	MFCD09749887
Formula :	C15H26N4O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTUBEBXBDGKBTJ-WGLOMNHJSA-N
M.W :	438.52	Pubchem ID :	636377
Synonyms :	Doripenem hydrate;S 4661 monohydrate;S-4661	Chemical Name :	(4R,5S,6S)-6-((R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3S,5S)-5-((sulfamoylamino)methyl)pyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	109.18
TPSA :	204.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-3.9
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	-2.44
Consensus Log Po/w :	-1.54

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.36
Solubility :	1010.0 mg/ml ; 2.29 mol/l
Class :	Highly soluble
Log S (Ali) :	0.19
Solubility :	681.0 mg/ml ; 1.55 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	173.0 mg/ml ; 0.395 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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