Diaveridine hydrochloride

Introduction

CAS No. :	2507-23-5	MDL No. :	MFCD07773087
Formula :	C13H17ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHEINFIJUXABAP-UHFFFAOYSA-N
M.W :	296.75	Pubchem ID :	12254402
Synonyms :		Chemical Name :	Diaveridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.24
TPSA :	96.28 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.314 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.116 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0228 mg/ml ; 0.0000767 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

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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