Chemoinformaics analysis of Selina-4(15),7(11)-diene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -4.835 nHRing 0
Solubility: LogP 4.986 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 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 24 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 41.053
nHD 0 BPOL 24.077
QED 0.494
Synth 4.015
Natural Product Likeliness 3.099
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.538
Pgp-sub 0
HIA 0.002
CACO-2 -4.605
MDCK 0.0000128
BBB 0.394
PPB 0.968755
VDSS 3.407
FU 0.0246328
CYP1A2-inh 0.537
CYP1A2-sub 0.442
CYP2c19-inh 0.363
CYP2c19-sub 0.839
CYP2c9-inh 0.361
CYP2c9-sub 0.568
CYP2d6-inh 0.079
CYP2d6-sub 0.529
CYP3a4-inh 0.241
CYP3a4-sub 0.229
CL 8.881
T12 0.151
hERG 0.023
Ames 0.02
ROA 0.015
SkinSen 0.173
Carcinogencity 0.148
EI 0.974
Respiratory 0.095
NR-Aromatase 0.086
Antiviral Yes
Prediction 0.902931