4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid

Introduction

CAS No. :	153559-46-7	MDL No. :	MFCD13191327
Formula :	C23H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QADGBOQVBUXZKO-UHFFFAOYSA-N
M.W :	350.45	Pubchem ID :	9810431
Synonyms :		Chemical Name :	4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.67
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	6.28
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.00027 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.21
Solubility :	0.0000216 mg/ml ; 0.0000000617 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000212 mg/ml ; 0.0000000604 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.88

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:

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