|
Details of : Caryophylla-3(8)-13-Dien-5-Alpha-Ol
Canonical Smiles : C/C/1=C/C[C@H]2[C@@H](CC2(C)C)C(=C)CC[C@H]1O
Inchi Key : DWUYGFWOANEJRE-LJQZHBTOSA-N
IUPAC :
Pubchem ID : 101615346
Smiles : C=C1CC[C@@H](O)/C(C)=CC[C@H]2[C@H]1CC2(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 11
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -4.053
logP: 3.611
logD7.4 : 3.892
ABSORPTION
Caco-2 Permeability : -4.581
MDCK Permeability : 0.0000196924
Pgp-inhibitor : 0.021
Pgp-substrate : 0.065
HIA : 0.006
F20% : 0.908
F30% : 0.017
DISTRIBUTION
PPB : 0.83767
VD : 1.459
BBB Penetration : 0.896
Fu : 0.149443
METABOLISM
CYP 1A2 inhibitor : 0.115
CYP 1A2 substrate : 0.471
CYP 2C19 inhibitor : 0.12
CYP 2C19 substrate : 0.765
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.767
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.311
|
|
MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 4.577
Fsp : 0.733
MCE-18 : 36.615
NPscore : 3.574
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.167
DILI : 0.105
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.941
Skin Sensitization : 0.724
Carcinogencity : 0.388
Eye Corrosion : 0.46
Eye Irritation : 0.97
Respiratory Toxicity : 0.619
Bioconcentration Factor : 2.333
IGC50 : 3.909
LC50FM : 5.302
LC50DM : 6.579
NR-AR : 0.053
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.075
NR-ER : 0.676
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.005
SR-ARE : 0.042
SR-ATAD5 : 0.006
SR-HSE : 0.33
SR-MMP : 0.137
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.253
t1/2 : 0.25
|
|