Canonical Smiles : CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)N
Inchi Key : MTTRNPRLWQGKCB-KUJPYBTHSA-N
IUPAC : (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Pubchem ID : 15560372
Smiles : CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.3
Volume : 374.199
Density : 0.883
nHA : 2
nHD : 3
nRot : 2
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 8
TPSA : 38.05
logS : -4.309
logP: 4.231
logD7.4 : 3.964
ABSORPTION
Caco-2 Permeability : -4.946
MDCK Permeability : 0.00000867224
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.027
F20% : 0.004
F30% : 0.052
DISTRIBUTION
PPB : 0.692414
VD : 0.663
BBB Penetration : 0.518
Fu : 0.219367
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.265
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.031
CYP 2D6 inhibitor : 0.915
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.263
CYP 3A4 substrate : 0.439
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MEDICINAL CHEMISTRY
QED : 0.732
SAscore : 4.371
Fsp : 0.909
MCE-18 : 67.857
NPscore : 2.59
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 : 0.304
H-HT : 0.342
DILI : 0.065
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.329
FDAMDD : 0.936
Skin Sensitization : 0.079
Carcinogencity : 0.132
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.975
Bioconcentration Factor : 2.485
IGC50 : 3.417
LC50FM : 3.768
LC50DM : 4.824
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.003
NR-ER : 0.354
NR-ER-LBD : 0.33
NR-PPAR-gamma : 0.004
SR-ARE : 0.04
SR-ATAD5 : 0.005
SR-HSE : 0.043
SR-MMP : 0.76
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.293
t1/2 : 0.034
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