Chemoinformaics analysis of Hydroxygermacrene


Molecular Weight 222.372 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -4.496 nHRing 0
Solubility: LogP 4.172 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.698
Synth 4.059
Natural Product Likeliness 2.355
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.131
CACO-2 -4.443
MDCK 0.0000203
BBB 0.915
PPB 0.958277
VDSS 1.995
FU 0.0216241
CYP1A2-inh 0.433
CYP1A2-sub 0.562
CYP2c19-inh 0.146
CYP2c19-sub 0.206
CYP2c9-inh 0.148
CYP2c9-sub 0.665
CYP2d6-inh 0.091
CYP2d6-sub 0.653
CYP3a4-inh 0.15
CYP3a4-sub 0.229
CL 5.99
T12 0.629
hERG 0.007
Ames 0.001
ROA 0.002
SkinSen 0.948
Carcinogencity 0.021
EI 0.967
Respiratory 0.017
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.814841