(1H-Pyrrol-3-yl)methanamine

Introduction

CAS No. :	888473-50-5	MDL No. :	MFCD12964602
Formula :	C5H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YECAHBRVIMAHCI-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	23295846
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 :	2.0
Molar Refractivity :	28.47
TPSA :	41.81 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	22.7 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	100.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	2.61 mg/ml ; 0.0271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

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

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