Chemoinformaics analysis of Bicyclovetivenol


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 4
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.497 nHRing 0
Solubility: LogP 5.383 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.375
Synth 2.735
Natural Product Likeliness 1.927
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.983
Pgp-sub 0.011
HIA 0.006
CACO-2 -4.496
MDCK 0.0000215
BBB 0.411
PPB 0.933982
VDSS 5.091
FU 0.0581161
CYP1A2-inh 0.964
CYP1A2-sub 0.335
CYP2c19-inh 0.851
CYP2c19-sub 0.818
CYP2c9-inh 0.915
CYP2c9-sub 0.876
CYP2d6-inh 0.24
CYP2d6-sub 0.125
CYP3a4-inh 0.6
CYP3a4-sub 0.232
CL 7.617
T12 0.383
hERG 0.024
Ames 0.001
ROA 0.005
SkinSen 0.963
Carcinogencity 0.078
EI 0.887
Respiratory 0.036
NR-Aromatase 0.028
Antiviral Yes
Prediction 0.877598