Canonical Smiles : Cc=C1Cn2C3Cc1C(C2Cc4=C3Nc5=C4C=C(C=C5)Oc)Co
Inchi Key : Ytivommybbbyfh-Bopwjtldsa-N
IUPAC : [(1S,12S,13R,14R,15E)-15-Ethylidene-7-Methoxy-3,17-Diazapentacyclo[12.3.1.02,10.04,9.012,17]Octadeca-2(10),4(9),5,7-Tetraen-13-Yl]Methanol
Pubchem ID : 6436184
Smiles : CC=C1CN2C3CC1C(CO)C2Cc1c3[nH]c2ccc(OC)cc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.18
Volume : 338.086
Density : 0.959
nHA : 4
nHD : 2
nRot : 2
nRing : 6
Max Ring : 0
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.087
Stereo Centers : 5
TPSA : 48.49
logS : -2.097
logP: 3.035
logD7.4 : 3.306
ABSORPTION
Caco-2 Permeability : -4.698
MDCK Permeability : 0.00000766543
Pgp-inhibitor : 0.008
Pgp-substrate : 0.443
HIA : 0.009
F20% : 0.018
F30% : 0.087
DISTRIBUTION
PPB : 0.906268
VD : 2.153
BBB Penetration : 0.874
Fu : 0.0809747
METABOLISM
CYP 1A2 inhibitor : 0.477
CYP 1A2 substrate : 0.917
CYP 2C19 inhibitor : 0.173
CYP 2C19 substrate : 0.816
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.785
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.344
CYP 3A4 substrate : 0.885
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MEDICINAL CHEMISTRY
QED : 0.835
SAscore : 5.155
Fsp : 0.5
MCE-18 : 90.133
NPscore : 1.936
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.136
DILI : 0.418
AMES Toxicity : 0.094
Rat Oral Acute Toxicity : 0.951
FDAMDD : 0.969
Skin Sensitization : 0.035
Carcinogencity : 0.927
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.707
IGC50 : 3.009
LC50FM : 5.396
LC50DM : 6.051
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.935
NR-Aromatase : 0.004
NR-ER : 0.152
NR-ER-LBD : 0.298
NR-PPAR-gamma : 0.006
SR-ARE : 0.14
SR-ATAD5 : 0.005
SR-HSE : 0.061
SR-MMP : 0.332
SR-p53 : 0.18
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.757
t1/2 : 0.247
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