H-Pro-OH

Introduction

CAS No. :	147-85-3	MDL No. :	MFCD00064318
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	(C4H8N)C(O)OH	InChI Key :	-
M.W :	115.13	Pubchem ID :	-
Synonyms :	(S)-(–)-Proline;NSC 46703;Prolina;HSDB 1210;FEMA No. 3319;CB 1707;Proline;L-(–)-Proline

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.52
TPSA :	49.33 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) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-2.5
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	-2.59
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	-0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.09
Solubility :	1410.0 mg/ml ; 12.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.01
Solubility :	11700.0 mg/ml ; 102.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	85.7 mg/ml ; 0.745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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