Canonical Smiles : CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
Inchi Key : NAJCQAAOHKVCES-ZZOQNIIDSA-N
IUPAC : (1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Pubchem ID : 12305360
Smiles : CC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 488.171
Density : 0.869
nHA : 1
nHD : 0
nRot : 4
nRing : 5
Max Ring : 18
nHet: 1
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 8
TPSA : 17.07
logS : -6.773
logP: 7.514
logD7.4 : 5.766
ABSORPTION
Caco-2 Permeability : -5.038
MDCK Permeability : 0.00000799901
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.044
F20% : 0.979
F30% : 0.992
DISTRIBUTION
PPB : 0.994607
VD : 1.888
BBB Penetration : 0.284
Fu : 0.0161898
METABOLISM
CYP 1A2 inhibitor : 0.034
CYP 1A2 substrate : 0.449
CYP 2C19 inhibitor : 0.1
CYP 2C19 substrate : 0.968
CYP 2C9 inhibitor : 0.117
CYP 2C9 substrate : 0.714
CYP 2D6 inhibitor : 0.119
CYP 2D6 substrate : 0.511
CYP 3A4 inhibitor : 0.357
CYP 3A4 substrate : 0.376
|
|
MEDICINAL CHEMISTRY
QED : 0.414
SAscore : 5.364
Fsp : 0.9
MCE-18 : 129.474
NPscore : 3.271
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.103
H-HT : 0.599
DILI : 0.018
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.167
FDAMDD : 0.634
Skin Sensitization : 0.077
Carcinogencity : 0.085
Eye Corrosion : 0.003
Eye Irritation : 0.228
Respiratory Toxicity : 0.964
Bioconcentration Factor : 3.043
IGC50 : 4.94
LC50FM : 6.303
LC50DM : 6.218
NR-AR : 0.012
NR-AR-LBD: 0.482
NR-AhR : 0
NR-Aromatase : 0.448
NR-ER : 0.32
NR-ER-LBD : 0.82
NR-PPAR-gamma : 0.348
SR-ARE : 0.097
SR-ATAD5 : 0.006
SR-HSE : 0.147
SR-MMP : 0.522
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 19.517
t1/2 : 0.019
|