Canonical Smiles : Ccc1Cc2Cc3C1N(C2)Cn4C3=C(C5=C4C=Cc(=C5)Oc)C=O.Ccc1Cc2Cc3C1N(C2)Cn4C3=C(C5=C4C=Cc(=C5)Oc)C=O
Inchi Key : Qougjtxkbbhaju-Hvmfdqeksa-N
IUPAC : (1R,14R,16S,17S)-16-Ethyl-6-Methoxy-10,12-Diazapentacyclo[12.3.1.02,10.04,9.012,17]Octadeca-2,4(9),5,7-Tetraene-3-Carbaldehyde
Pubchem ID : 139203420
Smiles : CCC1CC2CC3c4c(C=O)c5cc(OC)ccc5n4CN(C2)C13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.18
Volume : 338.086
Density : 0.959
nHA : 4
nHD : 0
nRot : 3
nRing : 6
Max Ring : 0
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 5
TPSA : 34.47
logS : -4.334
logP: 3.63
logD7.4 : 3.67
ABSORPTION
Caco-2 Permeability : -4.707
MDCK Permeability : 0.0000134781
Pgp-inhibitor : 0.418
Pgp-substrate : 0.079
HIA : 0.289
F20% : 0.047
F30% : 0.009
DISTRIBUTION
PPB : 0.910242
VD : 1.679
BBB Penetration : 0.992
Fu : 0.0652163
METABOLISM
CYP 1A2 inhibitor : 0.821
CYP 1A2 substrate : 0.825
CYP 2C19 inhibitor : 0.851
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.592
CYP 2C9 substrate : 0.817
CYP 2D6 inhibitor : 0.392
CYP 2D6 substrate : 0.894
CYP 3A4 inhibitor : 0.58
CYP 3A4 substrate : 0.451
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MEDICINAL CHEMISTRY
QED : 0.809
SAscore : 5.385
Fsp : 0.55
MCE-18 : 91.419
NPscore : 0.606
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.083
H-HT : 0.275
DILI : 0.488
AMES Toxicity : 0.909
Rat Oral Acute Toxicity : 0.45
FDAMDD : 0.975
Skin Sensitization : 0.129
Carcinogencity : 0.899
Eye Corrosion : 0.004
Eye Irritation : 0.072
Respiratory Toxicity : 0.927
Bioconcentration Factor : 2.476
IGC50 : 4.757
LC50FM : 5.858
LC50DM : 5.796
NR-AR : 0.001
NR-AR-LBD: 0.006
NR-AhR : 0.796
NR-Aromatase : 0.004
NR-ER : 0.357
NR-ER-LBD : 0.536
NR-PPAR-gamma : 0.012
SR-ARE : 0.071
SR-ATAD5 : 0.004
SR-HSE : 0.427
SR-MMP : 0.408
SR-p53 : 0.183
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.258
t1/2 : 0.15
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