Chemoinformaics analysis of (-)-Neoclovene-(I), dihydro-


Molecular Weight 206.373 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 206.203 nRing 3
Solubility: LogS -6.316 nHRing 0
Solubility: LogP 5.315 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 41 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 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 42.3866
nHD 0 BPOL 26.0834
QED 0.547
Synth 5.052
Natural Product Likeliness 2.812
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.058
Pgp-sub 0
HIA 0.004
CACO-2 -4.724
MDCK 0.0000106
BBB 0.862
PPB 0.969444
VDSS 2.177
FU 0.0365191
CYP1A2-inh 0.239
CYP1A2-sub 0.732
CYP2c19-inh 0.288
CYP2c19-sub 0.934
CYP2c9-inh 0.348
CYP2c9-sub 0.614
CYP2d6-inh 0.029
CYP2d6-sub 0.641
CYP3a4-inh 0.193
CYP3a4-sub 0.352
CL 15.803
T12 0.076
hERG 0.021
Ames 0.013
ROA 0.063
SkinSen 0.36
Carcinogencity 0.024
EI 0.332
Respiratory 0.798
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.933264