Chemoinformaics analysis of 8ALPHA-3-COPAEN-8-OL


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -3.033 nHRing 0
Solubility: LogP 3.467 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 40 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 4 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.673
Synth 5.639
Natural Product Likeliness 3.265
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.01
HIA 0.01
CACO-2 -4.378
MDCK 0.0000332
BBB 0.764
PPB 0.933785
VDSS 1.504
FU 0.0482755
CYP1A2-inh 0.114
CYP1A2-sub 0.555
CYP2c19-inh 0.033
CYP2c19-sub 0.899
CYP2c9-inh 0.086
CYP2c9-sub 0.419
CYP2d6-inh 0.006
CYP2d6-sub 0.421
CYP3a4-inh 0.071
CYP3a4-sub 0.356
CL 19.384
T12 0.112
hERG 0.025
Ames 0.013
ROA 0.549
SkinSen 0.046
Carcinogencity 0.053
EI 0.015
Respiratory 0.793
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.908264