N-Methyl-3-Thiophenemethanamine

Introduction

CAS No. :	210552-07-1	MDL No. :	MFCD04536653
Formula :	C6H9NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZPQZFRRRSIHLR-UHFFFAOYSA-N
M.W :	127.21	Pubchem ID :	693140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.89
TPSA :	40.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.42 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.02 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.432 mg/ml ; 0.0034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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