Boc-His(Boc)-OH.DCHA

Introduction

CAS No. :	31687-58-8	MDL No. :	MFCD06804675
Formula :	C28H48N4O6	Boiling Point :	-
Linear Structure Formula :	C16H25N3O6·C12H23N	InChI Key :	WBGMQHNUPJENDC-MERQFXBCSA-N
M.W :	536.70	Pubchem ID :	16211319
Synonyms :		Chemical Name :	Boc-His(Boc)-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.79
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	147.7
TPSA :	131.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.92
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	5.43
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	3.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0216 mg/ml ; 0.0000403 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00176 mg/ml ; 0.00000328 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	4.84 mg/ml ; 0.00902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.16

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

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