144870-96-2 4-Aminotetrahydrofuran-3-ol

Introduction

CAS No. :	144870-96-2	MDL No. :	MFCD11870199
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	CH2CHOHCHNH2CH2O	InChI Key :	HQVKXDYSIGDGSY-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	10486809
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.18
TPSA :	55.48 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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-1.64
Log Po/w (WLOGP) :	-1.3
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.55
Solubility :	369.0 mg/ml ; 3.58 mol/l
Class :	Highly soluble
Log S (Ali) :	0.99
Solubility :	997.0 mg/ml ; 9.67 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.74
Solubility :	565.0 mg/ml ; 5.48 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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