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(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

CAS No. :302-79-4MDL No. :MFCD00001551Formula :C20H28O2Boiling Point :-Linear Structure Formula :C6H6(CH3)3CHCHC(CH3)CHC

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CAS No. :302-79-4 Brand :Qitai
Formula :C20H28O2 M.W :300.44

Introduction

CAS No. :302-79-4 MDL No. :MFCD00001551
Formula : C20H28O2 Boiling Point : -
Linear Structure Formula :C6H6(CH3)3CHCHC(CH3)CHCHCHC(CH3)CHCOOH InChI Key :-
M.W : 300.44 Pubchem ID :-
Synonyms :
Vitamin A acid;all-trans-Retinoic acid;ATRA;Vitinoin;StievaA Forte;StievaA;RetisolA;Eudyna;EpiAberel;Dermairol;RetinA MICRO;RetinA;Renova;Avita;Aknoten;Vitamin A Acid. US brand names: Aberel;tretinoinum;trans vitamin A acid;trans retinoic acid;TRA;betaretinoic acid;alltrans vitamin A acid;RA;NSC 122758;NSC 122578;Tretinoin
Chemical Name :(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.28
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.68
Log Po/w (XLOGP3) : 6.3
Log Po/w (WLOGP) : 5.6
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 5.21
Consensus Log Po/w : 5.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.34
Solubility : 0.00137 mg/ml ; 0.00000455 mol/l
Class : Moderately soluble
Log S (Ali) : -6.87
Solubility : 0.0000403 mg/ml ; 0.000000134 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.205 mg/ml ; 0.000684 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.1
Signal Word:Danger Class:9
Precautionary Statements:P201-P202-P264-P270-P273-P280-P301+P312+P330-P302+P352-P308+P313-P332+P313-P391-P405-P501 UN#:3077
Hazard Statements:H302-H315-H360-H410 Packing Group:Ⅲ
GHS Pictogram:

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