Canonical Smiles : Cc1C2Ccc3C2(Ccc4C3Ccc5=Cc(=O)C=Cc45C)Cn1
Inchi Key : Rymsxdczdkintn-Bdotywonsa-N
IUPAC : (1R,2S,5S,6S,9R,12S,13R)-6,13-Dimethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icosa-14,17-Dien-16-One
Pubchem ID : 101672255
Smiles : CC1NCC23CCC4C(CC=C5CC(=O)C=CC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 311.22
Volume : 340.867
Density : 0.913
nHA : 2
nHD : 1
nRot : 0
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 7
TPSA : 29.1
logS : -4.527
logP: 3.58
logD7.4 : 3.627
ABSORPTION
Caco-2 Permeability : -4.762
MDCK Permeability : 0.0000105122
Pgp-inhibitor : 0.562
Pgp-substrate : 0
HIA : 0.008
F20% : 0.002
F30% : 0.014
DISTRIBUTION
PPB : 0.782409
VD : 0.829
BBB Penetration : 0.901
Fu : 0.159592
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.235
CYP 2C19 inhibitor : 0.13
CYP 2C19 substrate : 0.865
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.849
CYP 2D6 substrate : 0.436
CYP 3A4 inhibitor : 0.884
CYP 3A4 substrate : 0.757
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 5.305
Fsp : 0.762
MCE-18 : 105.189
NPscore : 2.952
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 : 0.07
H-HT : 0.386
DILI : 0.054
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.451
FDAMDD : 0.931
Skin Sensitization : 0.113
Carcinogencity : 0.777
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.978
Bioconcentration Factor : 1.42
IGC50 : 4.287
LC50FM : 4.637
LC50DM : 4.402
NR-AR : 0.011
NR-AR-LBD: 0.021
NR-AhR : 0.001
NR-Aromatase : 0.008
NR-ER : 0.072
NR-ER-LBD : 0.666
NR-PPAR-gamma : 0.004
SR-ARE : 0.563
SR-ATAD5 : 0.141
SR-HSE : 0.459
SR-MMP : 0.311
SR-p53 : 0.066
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.514
t1/2 : 0.126
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