2-(-1,5-Bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene)hydrazinecarboximidamide hydrochloride

Introduction

CAS No. :	2315-20-0	MDL No. :	MFCD00242893
Formula :	C14H13ClN6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEGPTFVBNBCAHZ-LMFJUDGVSA-N
M.W :	396.74	Pubchem ID :	6437376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.49
TPSA :	192.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	-2.2
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0661 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-6.44
Solubility :	0.000144 mg/ml ; 0.000000363 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	3.04 mg/ml ; 0.00767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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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