Canonical Smiles : CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)O)C
Inchi Key : GMHWATCMBXIANN-SSZFMOIBSA-N
IUPAC : 2-(dimethylamino)ethyl (2Z)-2-(7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene)acetate
Pubchem ID : 5351584
Smiles : CC1=C(CC(=O)OCCN(C)C)CCC2C1C(=O)CC1C(C)(C)C(O)CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 405.29
Volume : 436.239
Density : 0.929
nHA : 5
nHD : 1
nRot : 6
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 5
TPSA : 66.84
logS : -3.234
logP: 2.722
logD7.4 : 1.861
ABSORPTION
Caco-2 Permeability : -5.071
MDCK Permeability : 0.00000878666
Pgp-inhibitor : 0.097
Pgp-substrate : 0.151
HIA : 0.01
F20% : 0.042
F30% : 0.298
DISTRIBUTION
PPB : 0.444098
VD : 1.286
BBB Penetration : 0.903
Fu : 0.498561
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.113
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.966
CYP 2C9 inhibitor : 0.135
CYP 2C9 substrate : 0.124
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.853
CYP 3A4 inhibitor : 0.094
CYP 3A4 substrate : 0.585
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 4.381
Fsp : 0.833
MCE-18 : 60
NPscore : 1.51
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.195
DILI : 0.145
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.246
FDAMDD : 0.88
Skin Sensitization : 0.1
Carcinogencity : 0.046
Eye Corrosion : 0.004
Eye Irritation : 0.008
Respiratory Toxicity : 0.819
Bioconcentration Factor : 0.509
IGC50 : 3.968
LC50FM : 5.414
LC50DM : 6.064
NR-AR : 0.016
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.005
NR-ER : 0.386
NR-ER-LBD : 0.263
NR-PPAR-gamma : 0.051
SR-ARE : 0.028
SR-ATAD5 : 0.006
SR-HSE : 0.035
SR-MMP : 0.034
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.708
t1/2 : 0.077
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