Chemoinformaics analysis of 1-epi-Bicyclosesquiphellandrene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.59 nHRing 0
Solubility: LogP 4.619 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 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.586
Synth 4.135
Natural Product Likeliness 2.835
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.593
MDCK 0.0000113
BBB 0.737
PPB 0.959697
VDSS 2.476
FU 0.0263916
CYP1A2-inh 0.256
CYP1A2-sub 0.553
CYP2c19-inh 0.207
CYP2c19-sub 0.939
CYP2c9-inh 0.545
CYP2c9-sub 0.59
CYP2d6-inh 0.006
CYP2d6-sub 0.093
CYP3a4-inh 0.241
CYP3a4-sub 0.804
CL 14.739
T12 0.097
hERG 0.023
Ames 0.025
ROA 0.139
SkinSen 0.357
Carcinogencity 0.819
EI 0.167
Respiratory 0.931
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.905931