Chemoinformaics analysis of gamma-Dehydro-Ar-himachalene


Molecular Weight 200.325 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 200.156 nRing 2
Solubility: LogS -5.883 nHRing 0
Solubility: LogP 5.412 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 0 No. of Arom Bond 6
nHA 0 APOL 38.3859
nHD 0 BPOL 20.0641
QED 0.547
Synth 3.178
Natural Product Likeliness 1.143
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.585
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.577
MDCK 0.0000141
BBB 0.158
PPB 0.975895
VDSS 5.163
FU 0.0397983
CYP1A2-inh 0.789
CYP1A2-sub 0.941
CYP2c19-inh 0.768
CYP2c19-sub 0.932
CYP2c9-inh 0.45
CYP2c9-sub 0.728
CYP2d6-inh 0.764
CYP2d6-sub 0.915
CYP3a4-inh 0.708
CYP3a4-sub 0.606
CL 4.347
T12 0.099
hERG 0.007
Ames 0.036
ROA 0.155
SkinSen 0.1
Carcinogencity 0.151
EI 0.968
Respiratory 0.074
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.740933