6-(3-(Adamantan-1-yl)-4-hydroxyphenyl)-2-naphthoic acid

Introduction

CAS No. :	125316-60-1	MDL No. :	MFCD03106506
Formula :	C27H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDGIHZJOIQSHPB-UHFFFAOYSA-N
M.W :	398.49	Pubchem ID :	135411
Synonyms :	AHPN	Chemical Name :	6-(3-(Adamantan-1-yl)-4-hydroxyphenyl)-2-naphthoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.37
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.14
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	7.37
Log Po/w (WLOGP) :	6.38
Log Po/w (MLOGP) :	5.15
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	5.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.15
Solubility :	0.0000282 mg/ml ; 0.0000000707 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.41
Solubility :	0.00000156 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000167 mg/ml ; 0.0000000419 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360	Packing Group:	Ⅲ
GHS Pictogram:

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