(S)-N1-(2-(tert-Butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide

Introduction

CAS No. :	1166227-08-2	MDL No. :	MFCD22378485
Formula :	C17H23N5O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBPXWEPKNBHKAX-NSHDSACASA-N
M.W :	393.53	Pubchem ID :	42636535
Synonyms :		Chemical Name :	(S)-N1-(2-(tert-Butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.99
TPSA :	157.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0473 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-5.75
Solubility :	0.000704 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.036 mg/ml ; 0.0000914 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.36

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