(S)-2-Amino-2-(3,4-dimethoxyphenyl)ethanol

Introduction

CAS No. :	114673-69-7	MDL No. :	MFCD09253690
Formula :	C10H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVZVUXBFNRPOAY-MRVPVSSYSA-N
M.W :	197.23	Pubchem ID :	11063376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.07
TPSA :	64.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	24.7 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	54.7 mg/ml ; 0.277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.32 mg/ml ; 0.00667 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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