Thiophene-3,4-diamine dihydrochloride

Introduction

CAS No. :	90069-81-1	MDL No. :	MFCD00671511
Formula :	C4H8Cl2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAMOMCXNLLLICQ-UHFFFAOYSA-N
M.W :	187.09	Pubchem ID :	12707342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.06
TPSA :	80.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.503 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.134 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	24.0 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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