Chemoinformaics analysis of [(5Z)-6,10-DIMETHYL-2-METHYLIDENE-10-BICYCLO[7.2.0]UNDEC-5-ENYL]METHANOL


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.094 nHRing 0
Solubility: LogP 4.279 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.668
Synth 4.562
Natural Product Likeliness 3.55
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0
HIA 0.004
CACO-2 -4.485
MDCK 0.0000122
BBB 0.963
PPB 0.926271
VDSS 2.001
FU 0.056018
CYP1A2-inh 0.386
CYP1A2-sub 0.377
CYP2c19-inh 0.122
CYP2c19-sub 0.802
CYP2c9-inh 0.108
CYP2c9-sub 0.405
CYP2d6-inh 0.022
CYP2d6-sub 0.708
CYP3a4-inh 0.264
CYP3a4-sub 0.275
CL 12.801
T12 0.142
hERG 0.025
Ames 0.014
ROA 0.089
SkinSen 0.277
Carcinogencity 0.791
EI 0.202
Respiratory 0.039
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.878664