(E)-4-(2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl)benzoic acid

Introduction

CAS No. :	71441-28-6	MDL No. :	MFCD00673917
Formula :	C24H28O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOIVPCKZDPCJJY-JQIJEIRASA-N
M.W :	348.48	Pubchem ID :	5289501
Synonyms :	Ro 13-7410;Arotinoid acid;AGN191183;TTNPB	Chemical Name :	(E)-4-(2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.0
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	7.47
Log Po/w (WLOGP) :	6.19
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	6.32
Consensus Log Po/w :	5.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.85
Solubility :	0.0000492 mg/ml ; 0.000000141 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.09
Solubility :	0.00000286 mg/ml ; 0.0000000082 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000151 mg/ml ; 0.0000000435 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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