N'-Hexadecylthiophene-2-carbohydrazide

Introduction

CAS No. :	2374313-54-7	MDL No. :	N/A
Formula :	C21H38N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSHXDCVZWHOWCS-UHFFFAOYSA-N
M.W :	366.60	Pubchem ID :	139035087
Synonyms :		Chemical Name :	N'-Hexadecylthiophene-2-carbohydrazide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.76
Num. rotatable bonds :	18
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.22
TPSA :	69.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.16
Log Po/w (XLOGP3) :	8.73
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	7.14
Consensus Log Po/w :	6.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.57
Solubility :	0.000098 mg/ml ; 0.000000267 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.07
Solubility :	0.0000000314 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.13
Solubility :	0.00000274 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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