4-Dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

Introduction

CAS No. :	1191951-57-1	MDL No. :	MFCD18384970
Formula :	C20H31N3O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYWWNRBKPCPJMG-UHFFFAOYSA-N
M.W :	409.61	Pubchem ID :	44240850
Synonyms :	Akt Inhibitor XIV;CS-0223	Chemical Name :	4-Dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.6
Num. rotatable bonds :	14
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.87
TPSA :	108.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.29
Log Po/w (XLOGP3) :	7.44
Log Po/w (WLOGP) :	6.69
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	5.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000147 mg/ml ; 0.00000036 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.55
Solubility :	0.000000115 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000278 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	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