4-((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl)benzoic acid

Introduction

CAS No. :	94497-51-5	MDL No. :	MFCD00866188
Formula :	C22H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUTNCGKQJGXKEM-UHFFFAOYSA-N
M.W :	351.44	Pubchem ID :	108143
Synonyms :	Am 80;Amnolake;SY-1425;Retinobenzoic acid, Amnoid, AMNOLAKE, Am80, Am 80, Am-80;Retinobenzoic Acid;NSC 608000	Chemical Name :	4-((5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.04
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.0011 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.56
Solubility :	0.0000969 mg/ml ; 0.000000276 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.000046 mg/ml ; 0.000000131 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine