Chemoinformaics analysis of cis-Calamenen-10-ol


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -4.197 nHRing 0
Solubility: LogP 3.912 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 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 26 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 43.1886
nHD 1 BPOL 26.0834
QED 0.669
Synth 4.381
Natural Product Likeliness 2.552
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.339
MDCK 0.0000144
BBB 0.963
PPB 0.953588
VDSS 2.734
FU 0.0331496
CYP1A2-inh 0.188
CYP1A2-sub 0.773
CYP2c19-inh 0.047
CYP2c19-sub 0.919
CYP2c9-inh 0.262
CYP2c9-sub 0.802
CYP2d6-inh 0.018
CYP2d6-sub 0.621
CYP3a4-inh 0.435
CYP3a4-sub 0.455
CL 8.189
T12 0.089
hERG 0.004
Ames 0.01
ROA 0.058
SkinSen 0.026
Carcinogencity 0.401
EI 0.268
Respiratory 0.584
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.868103