Chemoinformaics analysis of 10-HYDROXYCALAMENENE


Molecular Weight 218.34 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.59 nHRing 0
Solubility: LogP 3.923 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 40.5214
nHD 1 BPOL 22.0706
QED 0.8
Synth 3.246
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.044
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.316
MDCK 0.000016
BBB 0.852
PPB 0.963997
VDSS 2.375
FU 0.0437749
CYP1A2-inh 0.387
CYP1A2-sub 0.929
CYP2c19-inh 0.392
CYP2c19-sub 0.921
CYP2c9-inh 0.416
CYP2c9-sub 0.839
CYP2d6-inh 0.053
CYP2d6-sub 0.768
CYP3a4-inh 0.332
CYP3a4-sub 0.825
CL 8.694
T12 0.173
hERG 0.037
Ames 0.239
ROA 0.222
SkinSen 0.11
Carcinogencity 0.079
EI 0.219
Respiratory 0.203
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.795098