Chemoinformaics analysis of RUBIADIN-1-METHYL-ETHER


Molecular Weight 268.268 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 268.074 nRing 3
Solubility: LogS -5.011 nHRing 0
Solubility: LogP 3.434 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 37.9295
nHD 1 BPOL 15.5105
QED 0.736
Synth 2.197
Natural Product Likeliness 1.219
NR-PPAR-gamma 0.149
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.169
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.811
MDCK 0.000017
BBB 0.223
PPB 0.992234
VDSS 0.427
FU 0.0104438
CYP1A2-inh 0.938
CYP1A2-sub 0.868
CYP2c19-inh 0.403
CYP2c19-sub 0.105
CYP2c9-inh 0.662
CYP2c9-sub 0.594
CYP2d6-inh 0.279
CYP2d6-sub 0.263
CYP3a4-inh 0.639
CYP3a4-sub 0.227
CL 7.243
T12 0.129
hERG 0.024
Ames 0.802
ROA 0.263
SkinSen 0.122
Carcinogencity 0.893
EI 0.961
Respiratory 0.082
NR-Aromatase 0.737
Antiviral Yes
Prediction 0.809205