Chemoinformaics analysis of 14-Hydroxy-alpha-humulene


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -3.619 nHRing 0
Solubility: LogP 5.102 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0
No. of Hydrogen atom 24 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.662
Synth 4.3
Natural Product Likeliness 3.154
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.048
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.394
MDCK 0.0000176
BBB 0.225
PPB 0.920258
VDSS 3.256
FU 0.0726753
CYP1A2-inh 0.793
CYP1A2-sub 0.134
CYP2c19-inh 0.384
CYP2c19-sub 0.675
CYP2c9-inh 0.169
CYP2c9-sub 0.346
CYP2d6-inh 0.143
CYP2d6-sub 0.107
CYP3a4-inh 0.719
CYP3a4-sub 0.225
CL 12.609
T12 0.272
hERG 0.005
Ames 0.003
ROA 0.007
SkinSen 0.943
Carcinogencity 0.964
EI 0.915
Respiratory 0.008
NR-Aromatase 0.325
Antiviral Yes
Prediction 0.861543