trans-4-Hydroxy-D-proline hydrochloride

Introduction

CAS No. :	142347-81-7	MDL No. :	MFCD08436165
Formula :	C5H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEJFFQAGTXBSTI-RFKZQXLXSA-N
M.W :	167.59	Pubchem ID :	44890824
Synonyms :	tans-4-Hydroxy-D-proline hydrochloride	Chemical Name :	trans-4-Hydroxy-D-proline hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.65
TPSA :	69.56 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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.37
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-3.07
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	-1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.68
Solubility :	802.0 mg/ml ; 4.79 mol/l
Class :	Highly soluble
Log S (Ali) :	1.45
Solubility :	4700.0 mg/ml ; 28.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.66
Solubility :	763.0 mg/ml ; 4.55 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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