Canonical Smiles : CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
Inchi Key : IGGWKHQYMAJOHK-DBYSVDLZSA-N
IUPAC : (3S,4aR,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
Pubchem ID : 18529657
Smiles : CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.26
Volume : 334.961
Density : 0.867
nHA : 1
nHD : 0
nRot : 1
nRing : 3
Max Ring : 14
nHet: 1
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 5
TPSA : 9.23
logS : -5.776
logP: 5.775
logD7.4 : 4.829
ABSORPTION
Caco-2 Permeability : -4.791
MDCK Permeability : 0.0000105018
Pgp-inhibitor : 0.418
Pgp-substrate : 0
HIA : 0.009
F20% : 0.007
F30% : 0.224
DISTRIBUTION
PPB : 0.977979
VD : 1.46
BBB Penetration : 0.134
Fu : 0.0400651
METABOLISM
CYP 1A2 inhibitor : 0.057
CYP 1A2 substrate : 0.651
CYP 2C19 inhibitor : 0.175
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.212
CYP 2C9 substrate : 0.541
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.866
CYP 3A4 inhibitor : 0.719
CYP 3A4 substrate : 0.556
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 4.307
Fsp : 0.9
MCE-18 : 61.737
NPscore : 3.139
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 : 0.012
H-HT : 0.257
DILI : 0.015
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.551
Skin Sensitization : 0.178
Carcinogencity : 0.038
Eye Corrosion : 0.027
Eye Irritation : 0.859
Respiratory Toxicity : 0.937
Bioconcentration Factor : 3.411
IGC50 : 4.841
LC50FM : 6.164
LC50DM : 6.171
NR-AR : 0.002
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.628
NR-ER : 0.334
NR-ER-LBD : 0.658
NR-PPAR-gamma : 0.017
SR-ARE : 0.082
SR-ATAD5 : 0.004
SR-HSE : 0.025
SR-MMP : 0.744
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.004
t1/2 : 0.07
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