Canonical Smiles : CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)C(=O)N1
Inchi Key : BEERHVKGSHXGPX-OXFPABETSA-N
IUPAC : (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
Pubchem ID : 132918182
Smiles : CC1NC(=O)C23CCC4C(CC=C5CC(N(C)C)CCC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.28
Volume : 389.093
Density : 0.916
nHA : 3
nHD : 1
nRot : 1
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 25
Flexibility : 0.04
Stereo Centers : 8
TPSA : 32.34
logS : -4.281
logP: 4.053
logD7.4 : 3.848
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.00000837621
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.007
F20% : 0.003
F30% : 0.02
DISTRIBUTION
PPB : 0.705841
VD : 0.905
BBB Penetration : 0.742
Fu : 0.281465
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.676
CYP 2C19 inhibitor : 0.107
CYP 2C19 substrate : 0.974
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.089
CYP 2D6 inhibitor : 0.831
CYP 2D6 substrate : 0.908
CYP 3A4 inhibitor : 0.533
CYP 3A4 substrate : 0.788
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MEDICINAL CHEMISTRY
QED : 0.721
SAscore : 5.164
Fsp : 0.87
MCE-18 : 112.326
NPscore : 2.196
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.26
DILI : 0.036
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.188
FDAMDD : 0.882
Skin Sensitization : 0.014
Carcinogencity : 0.782
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.786
IGC50 : 2.947
LC50FM : 3.032
LC50DM : 4.502
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.004
NR-ER : 0.537
NR-ER-LBD : 0.746
NR-PPAR-gamma : 0.004
SR-ARE : 0.119
SR-ATAD5 : 0.004
SR-HSE : 0.016
SR-MMP : 0.662
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.629
t1/2 : 0.034
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