6990-06-3 (Z)-2-((3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethy

Introduction

CAS No. :	6990-06-3	MDL No. :	MFCD00865135
Formula :	C31H48O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IECPWNUMDGFDKC-MZJAQBGESA-N
M.W :	516.71	Pubchem ID :	3000226
Synonyms :	Fusidate;SQ-16603;CEM-102;Fucidine;Fucidin;Anhydrous Fusidic Acid;Fusidic acid	Chemical Name :	(Z)-2-((3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	146.33
TPSA :	104.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	5.51
Log Po/w (WLOGP) :	5.67
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	4.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.12
Solubility :	0.000393 mg/ml ; 0.000000761 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.45
Solubility :	0.0000182 mg/ml ; 0.0000000351 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0257 mg/ml ; 0.0000498 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	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