Boc-His(Boc)-OH

Introduction

CAS No. :	20866-46-0	MDL No. :	MFCD00065577
Formula :	C16H25N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXHPIPUIOSSAIS-NSHDSACASA-N
M.W :	355.39	Pubchem ID :	7023100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.33
TPSA :	119.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.655 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0318 mg/ml ; 0.0000895 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	3.2 mg/ml ; 0.00902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

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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