Chemoinformaics analysis of ALPHA-COROCALENE


Molecular Weight 200.325 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 200.156 nRing 2
Solubility: LogS -5.072 nHRing 0
Solubility: LogP 4.719 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 0.627
Synth 2.707
Natural Product Likeliness 1.156
NR-PPAR-gamma 0.437
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.046
HIA 0.007
CACO-2 -4.942
MDCK 0.0000195
BBB 0.598
PPB 0.974859
VDSS 3.936
FU 0.0289882
CYP1A2-inh 0.908
CYP1A2-sub 0.949
CYP2c19-inh 0.676
CYP2c19-sub 0.922
CYP2c9-inh 0.695
CYP2c9-sub 0.878
CYP2d6-inh 0.667
CYP2d6-sub 0.927
CYP3a4-inh 0.527
CYP3a4-sub 0.534
CL 1.908
T12 0.246
hERG 0.091
Ames 0.089
ROA 0.036
SkinSen 0.837
Carcinogencity 0.312
EI 0.963
Respiratory 0.667
NR-Aromatase 0.084
Antiviral Yes
Prediction 0.730933