Thiophen-3-ylmethanamine

Introduction

CAS No. :	27757-86-4	MDL No. :	MFCD01529872
Formula :	C5H7NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUDAKCCDHRNMDJ-UHFFFAOYSA-N
M.W :	113.18	Pubchem ID :	2776381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.99
TPSA :	54.26 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	5.75 mg/ml ; 0.0508 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	7.69 mg/ml ; 0.0679 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	2.52 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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