1,3-Diphenylguanidine

Introduction

CAS No. :	102-06-7	MDL No. :	MFCD00001758
Formula :	C13H13N3	Boiling Point :	-
Linear Structure Formula :	((C6H5)NH)2CNH	InChI Key :	OWRCNXZUPFZXOS-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	7594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.17
TPSA :	47.91 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.689 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.11 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00161 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P261-P273-P270-P202-P201-P271-P264-P280-P302+P352-P391-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405	UN#:	3077
Hazard Statements:	H302-H315-H318-H361-H335-H336-H411	Packing Group:	Ⅲ
GHS Pictogram:

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