Chemoinformaics analysis of ALPHA-COPAENE-11-OL


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -2.92 nHRing 0
Solubility: LogP 3.533 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 0.672
Synth 5.438
Natural Product Likeliness 3.172
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.314
MDCK 0.0000176
BBB 0.904
PPB 0.918838
VDSS 1.735
FU 0.0625542
CYP1A2-inh 0.148
CYP1A2-sub 0.458
CYP2c19-inh 0.055
CYP2c19-sub 0.91
CYP2c9-inh 0.167
CYP2c9-sub 0.378
CYP2d6-inh 0.008
CYP2d6-sub 0.396
CYP3a4-inh 0.05
CYP3a4-sub 0.276
CL 15.466
T12 0.111
hERG 0.013
Ames 0.007
ROA 0.397
SkinSen 0.038
Carcinogencity 0.063
EI 0.016
Respiratory 0.873
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.909264