Canonical Smiles : CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC=C(C)C)C
Inchi Key : XZEUYTKSAYNYPK-WXPWFURYSA-N
IUPAC : (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 14524546
Smiles : CC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 473.512
Density : 0.871
nHA : 1
nHD : 1
nRot : 4
nRing : 5
Max Ring : 18
nHet: 1
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 10
TPSA : 20.23
logS : -6.813
logP: 7.159
logD7.4 : 5.644
ABSORPTION
Caco-2 Permeability : -4.892
MDCK Permeability : 0.0000109988
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.007
F20% : 0.831
F30% : 0.962
DISTRIBUTION
PPB : 0.992508
VD : 2.221
BBB Penetration : 0.394
Fu : 0.017491
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.396
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.357
CYP 2D6 inhibitor : 0.054
CYP 2D6 substrate : 0.509
CYP 3A4 inhibitor : 0.329
CYP 3A4 substrate : 0.481
|
|
MEDICINAL CHEMISTRY
QED : 0.467
SAscore : 5.512
Fsp : 0.931
MCE-18 : 123.857
NPscore : 3.645
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 : 0.374
H-HT : 0.328
DILI : 0.04
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.136
FDAMDD : 0.592
Skin Sensitization : 0.838
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.769
Bioconcentration Factor : 2.766
IGC50 : 4.977
LC50FM : 6.04
LC50DM : 6.407
NR-AR : 0.003
NR-AR-LBD: 0.116
NR-AhR : 0
NR-Aromatase : 0.229
NR-ER : 0.273
NR-ER-LBD : 0.831
NR-PPAR-gamma : 0.01
SR-ARE : 0.076
SR-ATAD5 : 0.003
SR-HSE : 0.279
SR-MMP : 0.636
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 22.768
t1/2 : 0.011
|