Chemoinformaics analysis of 6,7-Bisepoxy-sec-calamenene


Molecular Weight 232.323 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -4.375 nHRing 2
Solubility: LogP 4.046 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 39.9899
nHD 0 BPOL 23.5361
QED 0.734
Synth 4.757
Natural Product Likeliness 1.23
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.558
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.681
MDCK 0.0000206
BBB 0.168
PPB 0.942165
VDSS 1.859
FU 0.0428442
CYP1A2-inh 0.109
CYP1A2-sub 0.777
CYP2c19-inh 0.588
CYP2c19-sub 0.961
CYP2c9-inh 0.184
CYP2c9-sub 0.405
CYP2d6-inh 0.04
CYP2d6-sub 0.903
CYP3a4-inh 0.499
CYP3a4-sub 0.806
CL 16.331
T12 0.245
hERG 0.025
Ames 0.364
ROA 0.08
SkinSen 0.205
Carcinogencity 0.744
EI 0.258
Respiratory 0.081
NR-Aromatase 0.286
Antiviral Yes
Prediction 0.727331