Chemoinformaics analysis of (4AR,5S,6S,8AS)-1,1,4A,5,6-PENTAMETHYLDECAHYDRONAPHTHALENE


Molecular Weight 208.389 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 208.219 nRing 2
Solubility: LogS -6.214 nHRing 0
Solubility: LogP 5.602 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 43.7202
nHD 0 BPOL 28.0898
QED 0.532
Synth 3.718
Natural Product Likeliness 2.694
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.117
Pgp-sub 0
HIA 0.006
CACO-2 -4.618
MDCK 0.00000932
BBB 0.642
PPB 0.974976
VDSS 2.402
FU 0.0344733
CYP1A2-inh 0.229
CYP1A2-sub 0.773
CYP2c19-inh 0.276
CYP2c19-sub 0.947
CYP2c9-inh 0.322
CYP2c9-sub 0.749
CYP2d6-inh 0.018
CYP2d6-sub 0.74
CYP3a4-inh 0.173
CYP3a4-sub 0.326
CL 12.21
T12 0.079
hERG 0.011
Ames 0.01
ROA 0.052
SkinSen 0.238
Carcinogencity 0.022
EI 0.937
Respiratory 0.662
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.858177