1032564-18-3|2-((3-Hydroxyadamantan-1-yl)amino)acetic acid

Introduction

CAS No. :	1032564-18-3	MDL No. :	MFCD20278233
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSZTVAMKEHAGGP-UHFFFAOYSA-N
M.W :	225.28	Pubchem ID :	60198109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.27
TPSA :	69.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-1.64
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	222.0 mg/ml ; 0.987 mol/l
Class :	Very soluble
Log S (Ali) :	0.69
Solubility :	1100.0 mg/ml ; 4.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	8.41 mg/ml ; 0.0373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.02

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

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