Thiomyristoyl

Introduction

CAS No. :	1429749-41-6	MDL No. :	MFCD30738003
Formula :	C34H51N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJQGLLUJIVNREL-HKBQPEDESA-N
M.W :	581.85	Pubchem ID :	126843233
Synonyms :	TM

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.56
Num. rotatable bonds :	26
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	176.45
TPSA :	111.55 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.2
Log Po/w (XLOGP3) :	9.61
Log Po/w (WLOGP) :	8.37
Log Po/w (MLOGP) :	4.96
Log Po/w (SILICOS-IT) :	9.51
Consensus Log Po/w :	7.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.0
Solubility :	0.00000579 mg/ml ; 0.00000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.87
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.9
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.06

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
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