Chemoinformaics analysis of alpha-Patchoulene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.982 nHRing 0
Solubility: LogP 5.091 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 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 0.513
Synth 5.486
Natural Product Likeliness 3.105
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.003
CACO-2 -4.486
MDCK 0.0000105
BBB 0.652
PPB 0.976605
VDSS 2.996
FU 0.0379637
CYP1A2-inh 0.284
CYP1A2-sub 0.637
CYP2c19-inh 0.419
CYP2c19-sub 0.944
CYP2c9-inh 0.474
CYP2c9-sub 0.864
CYP2d6-inh 0.017
CYP2d6-sub 0.784
CYP3a4-inh 0.219
CYP3a4-sub 0.283
CL 16.734
T12 0.055
hERG 0.022
Ames 0.007
ROA 0.032
SkinSen 0.199
Carcinogencity 0.112
EI 0.422
Respiratory 0.846
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.930264