Z-D-His-OH

Introduction

CAS No. :	67424-93-5	MDL No. :	MFCD00067702
Formula :	C14H15N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCOJOHPAKJFUDF-GFCCVEGCSA-N
M.W :	289.29	Pubchem ID :	736161
Synonyms :		Chemical Name :	Z-D-His-OH

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.52
TPSA :	104.31 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.71 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.688 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0552 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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

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