(S)-2'-Amino-[1,1'-binaphthalen]-2-ol

Introduction

CAS No. :	137848-29-4	MDL No. :	MFCD01882346
Formula :	C20H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIXQCPGXQVQHJP-UHFFFAOYSA-N
M.W :	285.34	Pubchem ID :	3617797
Synonyms :		Chemical Name :	(S)-2'-Amino-[1,1'-binaphthalen]-2-ol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.32
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00121 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000542 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000134 mg/ml ; 0.0000000471 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P310-P391-P501	UN#:	3077
Hazard Statements:	H303-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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